Compound Detail
CHEMBL1911829
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O=C(N[C@H](COCc1ccccc1)C(=O)N[C@@H]1CN2CCC1CC2)c1cccnc1Oc1ccc(C(F)(F)F)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL1911829 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJULAJSWQHZFAG-JWQCQUIFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
603.0
MW (Da)
5.07
ALogP
6
HBA
2
HBD
92.8
PSA (Ų)
0.34
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ceramide glucosyltransferase CHEMBL2063 | IC50 | 8.4 | 8.35 | 4.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ceramide glucosyltransferase | IC50 | = | 4.0 | nM | 8.4 | Inhibition of GCS activity in human A549 cells assessed as amount of GM1 on the ... | 21974949 |
| Ceramide glucosyltransferase | IC50 | = | 5.0 | nM | 8.3 | Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catal... | 21974949 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21974949 | 10.1016/j.bmcl.2011.09.037 | Ceramide glucosyltransferase | 2 |
| 21974949 | 10.1016/j.bmcl.2011.09.037 | Cytochrome P450 3A4 | 1 |
| 21974949 | 10.1016/j.bmcl.2011.09.037 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine